1-((2R,3R,4R,5R)-5-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-3-fluoro-4-hydroxytetrahydrofuran-2

Introduction

CAS No. :	146954-74-7	MDL No. :	MFCD06657648
Formula :	C30H29FN2O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSSFZSSZXOCCJB-YULOIDQLSA-N
M.W :	548.56	Pubchem ID :	7073186
Synonyms :		Chemical Name :	1-((2R,3R,4R,5R)-5-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-3-fluoro-4-hydroxytetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.27
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	144.22
TPSA :	112.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	4.05
Consensus Log Po/w :	3.2

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.39
Solubility :	0.00223 mg/ml ; 0.00000407 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.69
Solubility :	0.00112 mg/ml ; 0.00000204 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.04
Solubility :	0.00000504 mg/ml ; 0.0000000092 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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